Crystallography Open Database

Information card for entry 7710171

Preview

Coordinates	7710171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 Mn N4 O9
Calculated formula	C13 H7 Mn N4 O9
SMILES	[Mn]12(OC(=O)C(n3[n]2cc(c3)C(=O)O)n2[n]1cc(c2)C(=O)O)(C#[O])(C#[O])C#[O]
Title of publication	Bis(4-carboxylpyrazol-1-yl)acetic acid: a scorpionate ligand for complexes with improved water solubility.
Authors of publication	Tzegai, Wintana; Reil, Michaela; Burzlaff, Nicolai
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	17
Pages of publication	6839 - 6845
a	14.9306 ± 0.0005 Å
b	5.6066 ± 0.0002 Å
c	20.663 ± 0.0008 Å
α	90°
β	107.404 ± 0.004°
γ	90°
Cell volume	1650.51 ± 0.11 Å³
Cell temperature	99.9 ± 0.3 K
Ambient diffraction temperature	99.9 ± 0.3 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274857 (current)	2022-05-04	cif/ Adding structures of 7710170, 7710171, 7710172, 7710173, 7710174 via cif-deposit CGI script.	7710171.cif